<p>Understanding the interplay between screening, electronic correlations, and collective excitations is essential for the design of two-dimensional quantum materials. Here, we present a comprehensive first-principles study of more than 60 MA<sub>2</sub>Z<sub>4</sub> monolayers, encompassing semiconducting, metallic, cold-metallic, magnetic, and topological phases. Using the constrained random phase approximation (cRPA), we compute material-specific effective Coulomb interaction parameters <i>U</i>, <InlineEquation ID="IEq1"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="41524_2025_1821_Article_IEq1.gif" Format="GIF" Height="15" Rendition="HTML" Resolution="72" Type="Linedraw" Width="20" /> </InlineMediaObject> <EquationSource Format="TEX">\(U^{\prime}\)</EquationSource> <EquationSource Format="MATHML"><math> <msup> <mrow> <mi>U</mi> </mrow> <mrow> <mo>′</mo> </mrow> </msup> </math></EquationSource> </InlineEquation>, and <i>J</i>, including their spatial dependence across distinct correlated subspaces defined by local coordination and crystal symmetry. In semiconducting compounds, long-range nonlocal interactions persist, revealing unconventional screening and suggesting strong excitonic effects beyond simple dielectric models. In cold-metallic systems, sizable long-range Coulomb interactions remain despite the presence of free carriers, highlighting their atypical metallic screening. Among 33-valence-electron compounds, we find <InlineEquation ID="IEq2"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="41524_2025_1821_Article_IEq2.gif" Format="GIF" Height="17" Rendition="HTML" Resolution="72" Type="Linedraw" Width="66" /> </InlineMediaObject> <EquationSource Format="TEX">\(U^{\mathrm{eff}}\,{&gt;}\,W\)</EquationSource> <EquationSource Format="MATHML"><math> <mrow> <msup> <mrow> <mi>U</mi> </mrow> <mrow> <mi mathvariant="normal">eff</mi> </mrow> </msup> <mspace width="0.25em" /> <mo>&gt;</mo> <mspace width="0.25em" /> <mi>W</mi> </mrow> </math></EquationSource> </InlineEquation> in the <i>β</i><sub>2</sub> phase, indicating proximity to charge-density-wave or Mott instabilities. Several V- and Nb-based systems exhibit intermediate-to-strong correlation strength, with <i>U</i>/<i>W</i> &gt; 1 in multiple cases. Using cRPA-derived Stoner parameters, we identify magnetic instabilities in various V-, Nb-, Cr-, and Mn-based compounds. Finally, selected cold-metallic systems display plasmon dispersions that deviate from the conventional <InlineEquation ID="IEq3"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="41524_2025_1821_Article_IEq3.gif" Format="GIF" Height="19" Rendition="HTML" Resolution="72" Type="Linedraw" Width="29" /> </InlineMediaObject> <EquationSource Format="TEX">\(\sqrt{q}\)</EquationSource> <EquationSource Format="MATHML"><math> <msqrt> <mrow> <mi>q</mi> </mrow> </msqrt> </math></EquationSource> </InlineEquation> behavior, revealing nearly non-dispersive low-energy modes. These results position MA<sub>2</sub>Z<sub>4</sub> monolayers as a versatile platform for investigating correlation-driven instabilities and emergent collective behavior in two dimensions.</p>

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Systematic cRPA study of two-dimensional MA2Z4 materials: from unconventional screening to correlation-driven instabilities

  • F. Bagherpour,
  • Y. Yekta,
  • H. Hadipour,
  • E. Şaşıoğlu,
  • A. Khademi,
  • S. A. Jafari,
  • I. Mertig,
  • S. Lounis

摘要

Understanding the interplay between screening, electronic correlations, and collective excitations is essential for the design of two-dimensional quantum materials. Here, we present a comprehensive first-principles study of more than 60 MA2Z4 monolayers, encompassing semiconducting, metallic, cold-metallic, magnetic, and topological phases. Using the constrained random phase approximation (cRPA), we compute material-specific effective Coulomb interaction parameters U, \(U^{\prime}\) U , and J, including their spatial dependence across distinct correlated subspaces defined by local coordination and crystal symmetry. In semiconducting compounds, long-range nonlocal interactions persist, revealing unconventional screening and suggesting strong excitonic effects beyond simple dielectric models. In cold-metallic systems, sizable long-range Coulomb interactions remain despite the presence of free carriers, highlighting their atypical metallic screening. Among 33-valence-electron compounds, we find \(U^{\mathrm{eff}}\,{>}\,W\) U eff > W in the β2 phase, indicating proximity to charge-density-wave or Mott instabilities. Several V- and Nb-based systems exhibit intermediate-to-strong correlation strength, with U/W > 1 in multiple cases. Using cRPA-derived Stoner parameters, we identify magnetic instabilities in various V-, Nb-, Cr-, and Mn-based compounds. Finally, selected cold-metallic systems display plasmon dispersions that deviate from the conventional \(\sqrt{q}\) q behavior, revealing nearly non-dispersive low-energy modes. These results position MA2Z4 monolayers as a versatile platform for investigating correlation-driven instabilities and emergent collective behavior in two dimensions.